67335796
  -OEChem-04252405123D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8515    1.2916    1.5981 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2909    1.6098    0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092   -0.5720    0.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -2.2401    0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    0.1398   -0.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032    0.2920    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320    1.3267    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    0.0267   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    2.0964   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.1752    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.3415   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7963   -1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.5278    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371    0.9993    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    1.8311   -1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.2153    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451   -1.2821   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -1.0476    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.1475   -0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -1.6753   -1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0144   -1.5356    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    2.9047   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192    0.5995   -2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632   -0.7733    2.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175    0.0037    2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -1.4559    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751    2.4299   -2.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    0.1925    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -1.7009   -2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.4633   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678   -2.3994   -1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625   -1.0075    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587   -2.0393    1.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   -2.2610   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67335796

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
67
70
76
77
74
80
50
17
53
75
52
18
35
81
55
72
63
28
65
83
82
71
54
78
34
16
56
68
62
57
51
33
31
64
79
21
29
25
9
14
41
42
23
45
84
40
24
12
43
36
30
3
15
39
5
22
48
13
4
10
60
49
6
46
47
11
27
73
58
2
66
44
61
26
37
38
59
19
8
7
20
69

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.04
11 0.23
12 -0.15
13 0.14
14 0.44
15 -0.15
16 -0.15
17 -0.15
18 0.63
19 -0.15
2 -0.15
20 -0.15
21 0.28
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
4 -0.57
5 -0.57
6 -0.14
7 0.08
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
5 1 5 10 11 14 rings
6 10 11 16 17 19 20 rings
6 6 7 8 9 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0403767400000001

> <PUBCHEM_MMFF94_ENERGY>
61.8958

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.369

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 16515688857225031502
11578080 2 15265335160578789481
11796584 16 17973434417922018954
12236239 1 15936403420889987712
12363563 72 18341057350043659760
12596602 18 14907892820949982094
12633257 1 13254790235552003706
12788726 201 17168137919461342713
13402501 40 18341898497534586510
13533116 47 17632297912240396747
13544592 145 18410854391214198211
13544653 18 18060414729004276389
14251757 5 15719973447903191347
14251764 30 17677344925817768947
14294032 229 17024580089587304621
14341114 328 14405179586713563114
14386348 63 18341894090997737298
14849402 71 15050862310522665234
15238133 3 12895355516608532002
15375462 189 16343696634649336192
15475509 84 16558762182304241888
15537594 2 16988842791792347972
15961568 22 17677049174549621380
16752209 62 17385716989357012009
17349148 13 16950557762342355088
17870717 6 18261675870050173022
1813 80 18040715917916054533
19050596 39 15339110260762049016
19141452 34 18270962461924482551
19862831 5 15936413342570357656
200 152 17059761248449351564
20374829 77 18333730230257392547
20403669 9 18412547612897923878
20645477 70 18343580755305145400
20693207 138 18411418419040997412
20871999 31 17749105561057478117
21033650 10 17460609013287726708
21267235 1 17703517610732483174
21475661 188 9223224139957034246
22393880 68 18043809789076029990
231179 274 11314313828379122328
23227448 37 11386662839873773363
23402539 116 17385719171163448925
23503953 91 13758350089968556088
23557571 272 18261385663368539184
23559900 14 18334002900551555764
26918003 58 17775566455109632915
27216 239 9150876278885546677
2838139 119 10881668144395095867
3268164 11 17531241734143859916
4072396 5 15123522406371281593
4325135 7 18261395594150287020
46194498 28 18261394490000924196
4921388 177 18261394390726007229
5104073 3 17631448969848876874
5352402 22 17989492926293474678
56616090 284 17385729123056315675
58807428 26 14189584026560922077
59755656 215 18334008368023915411
59755656 520 18120092776140063769

> <PUBCHEM_SHAPE_MULTIPOLES>
413.43
12.05
2.02
1.51
0.5
0.04
-0.09
-8.03
-0.16
-0.96
-0.36
0.15
0.36
2.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.092

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$